GENERAL INFO

Title: /DCM/EG_LG_DCM cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32811
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CF3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -337.827957843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0013 -1.3680 1.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9927 -26.9894 -26.9533 0.0007 -0.0001 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -337.827957843 Eh
Zero-point correction 0.008768 Eh
Thermal correction to Energy 0.012564 Eh
Thermal correction to Enthalpy 0.013508 Eh
Thermal correction to Gibbs Free Energy -0.017507 Eh
Sum of electronic and zero-point Energies -337.819190 Eh
Sum of electronic and thermal Energies -337.815394 Eh
Sum of electronic and thermal Enthalpies -337.814449 Eh
Sum of electronic and thermal Free Energies -337.845465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0013 -1.3680 1.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9927 -26.9894 -26.9533 0.0007 -0.0001 -0.0016

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